4-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanethioamide

C8H16F2N2OS — CID 107479930

IUPAC4-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanethioamide
SMILESNC(=S)CCCN(CCO)CC(F)F
InChIInChI=1S/C8H16F2N2OS/c9-7(10)6-12(4-5-13)3-1-2-8(11)14/h7,13H,1-6H2,(H2,11,14)
InChIKeyZJHZAYYQBWITOQ-UHFFFAOYSA-N
MW226.29 g/mol
LogP0.61
Rot. Bonds8

About 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanethioamide

4-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanethioamide (PubChem CID 107479930) has the molecular formula C8H16F2N2OS and a molecular weight of 226.29 g/mol. Its IUPAC name is 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanethioamide.

Molecular Properties

Compound Name4-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanethioamide
PubChem CID107479930
Molecular FormulaC8H16F2N2OS
Molecular Weight226.29 g/mol
Exact Mass226.10
IUPAC Name4-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanethioamide
SMILESNC(=S)CCCN(CCO)CC(F)F
InChIInChI=1S/C8H16F2N2OS/c9-7(10)6-12(4-5-13)3-1-2-8(11)14/h7,13H,1-6H2,(H2,11,14)
InChIKeyZJHZAYYQBWITOQ-UHFFFAOYSA-N
XLogP0.61
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanethioamide?
The IUPAC name of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanethioamide (CID 107479930) is 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanethioamide.
What is the SMILES notation for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanethioamide?
The canonical SMILES for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanethioamide is NC(=S)CCCN(CCO)CC(F)F.
What is the InChIKey of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanethioamide?
The InChIKey is ZJHZAYYQBWITOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F2N2OS/c9-7(10)6-12(4-5-13)3-1-2-8(11)14/h7,13H,1-6H2,(H2,11,14).
What are the key properties of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanethioamide?
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanethioamide has a molecular weight of 226.29 g/mol, XLogP of 0.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanethioamide is sourced from PubChem (CID 107479930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).